GENERAL INFO

Title: 000070159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -631.371094678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9979 1.4973 -1.3868 2.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1728 -83.6327 -87.6841 -1.1036 -0.9193 10.0003

JOB |

Energies

Energy Value Units
SCF Done: -631.371101393 Eh
Zero-point correction 0.217350 Eh
Thermal correction to Energy 0.231098 Eh
Thermal correction to Enthalpy 0.232043 Eh
Thermal correction to Gibbs Free Energy 0.173408 Eh
Sum of electronic and zero-point Energies -631.153752 Eh
Sum of electronic and thermal Energies -631.140003 Eh
Sum of electronic and thermal Enthalpies -631.139059 Eh
Sum of electronic and thermal Free Energies -631.197693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0059 -2.0205 -0.2230 2.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3725 -92.9714 -77.7335 0.0812 3.5771 -7.5126

Report data Creative Commons License
This HTML file Creative Commons License